4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride

C14H24ClNO4 — CID 171268752

IUPAC4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1c(OC)cc(O)cc1OC.Cl
InChIInChI=1S/C14H23NO4.ClH/c1-5-8(2)14(17)13(15)12-10(18-3)6-9(16)7-11(12)19-4;/h6-8,13-14,16-17H,5,15H2,1-4H3;1H/t8?,13-,14+;/m0./s1
InChIKeyMDDMOTRIUUHMMY-LGODLJJISA-N
MW305.80 g/mol
LogP2.24
Rot. Bonds6

About 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride

4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride (PubChem CID 171268752) has the molecular formula C14H24ClNO4 and a molecular weight of 305.80 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride
PubChem CID171268752
Molecular FormulaC14H24ClNO4
Molecular Weight305.80 g/mol
Exact Mass305.14
IUPAC Name4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1c(OC)cc(O)cc1OC.Cl
InChIInChI=1S/C14H23NO4.ClH/c1-5-8(2)14(17)13(15)12-10(18-3)6-9(16)7-11(12)19-4;/h6-8,13-14,16-17H,5,15H2,1-4H3;1H/t8?,13-,14+;/m0./s1
InChIKeyMDDMOTRIUUHMMY-LGODLJJISA-N
XLogP2.24
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol
CID 171268735
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride
CID 171272057
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol
CID 171272056
4-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263081
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride
CID 171271799
4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol
CID 171263078
4-[(1S)-1-aminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221934
5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride
CID 171266829
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248752
(1R)-2-methyl-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201061
4-[(1S)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171202373
4-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171202404

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride (CID 171268752) is 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride is CCC(C)[C@@H](O)[C@@H](N)c1c(OC)cc(O)cc1OC.Cl.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is MDDMOTRIUUHMMY-LGODLJJISA-N. The full InChI is InChI=1S/C14H23NO4.ClH/c1-5-8(2)14(17)13(15)12-10(18-3)6-9(16)7-11(12)19-4;/h6-8,13-14,16-17H,5,15H2,1-4H3;1H/t8?,13-,14+;/m0./s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride?
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 305.80 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171268752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).